3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole

C12H13IN2O2S — CID 126579425

IUPAC3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole
SMILESCCSc1cccc(I)c1COc1ccn(O)n1
InChIInChI=1S/C12H13IN2O2S/c1-2-18-11-5-3-4-10(13)9(11)8-17-12-6-7-15(16)14-12/h3-7,16H,2,8H2,1H3
InChIKeyHOPWDYIXXNAMJQ-UHFFFAOYSA-N
MW376.22 g/mol
LogP3.42
Rot. Bonds5

About 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole

3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole (PubChem CID 126579425) has the molecular formula C12H13IN2O2S and a molecular weight of 376.22 g/mol. Its IUPAC name is 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole.

Molecular Properties

Compound Name3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole
PubChem CID126579425
Molecular FormulaC12H13IN2O2S
Molecular Weight376.22 g/mol
Exact Mass375.97
IUPAC Name3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole
SMILESCCSc1cccc(I)c1COc1ccn(O)n1
InChIInChI=1S/C12H13IN2O2S/c1-2-18-11-5-3-4-10(13)9(11)8-17-12-6-7-15(16)14-12/h3-7,16H,2,8H2,1H3
InChIKeyHOPWDYIXXNAMJQ-UHFFFAOYSA-N
XLogP3.42
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
3-ethylsulfanyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217968
2-ethyl-1-ethylsulfanyl-3-iodobenzene
CID 91875986
[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate
CID 126576251
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
CID 126579759
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
3-[(2-iodo-6-prop-1-en-2-ylphenyl)methoxy]-1-methylpyrazole
CID 149409228
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
CID 126579361

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole?
The IUPAC name of 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole (CID 126579425) is 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole.
What is the SMILES notation for 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole?
The canonical SMILES for 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole is CCSc1cccc(I)c1COc1ccn(O)n1.
What is the InChIKey of 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole?
The InChIKey is HOPWDYIXXNAMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2S/c1-2-18-11-5-3-4-10(13)9(11)8-17-12-6-7-15(16)14-12/h3-7,16H,2,8H2,1H3.
What are the key properties of 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole?
3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole has a molecular weight of 376.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfanyl-6-iodophenyl)methoxy]-1-hydroxypyrazole is sourced from PubChem (CID 126579425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).